1-(3,5-dimethylphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea

C16H16N4OS2 — CID 95161788

IUPAC1-(3,5-dimethylphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea
SMILESCc1cc(C)cc(NC(=S)NCc2nc(-c3cccs3)no2)c1
InChIInChI=1S/C16H16N4OS2/c1-10-6-11(2)8-12(7-10)18-16(22)17-9-14-19-15(20-21-14)13-4-3-5-23-13/h3-8H,9H2,1-2H3,(H2,17,18,22)
InChIKeyAGSYSRPYPCITRH-UHFFFAOYSA-N
MW344.47 g/mol
LogP3.90
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea

1-(3,5-dimethylphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea (PubChem CID 95161788) has the molecular formula C16H16N4OS2 and a molecular weight of 344.47 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea
PubChem CID95161788
Molecular FormulaC16H16N4OS2
Molecular Weight344.47 g/mol
Exact Mass344.08
IUPAC Name1-(3,5-dimethylphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea
SMILESCc1cc(C)cc(NC(=S)NCc2nc(-c3cccs3)no2)c1
InChIInChI=1S/C16H16N4OS2/c1-10-6-11(2)8-12(7-10)18-16(22)17-9-14-19-15(20-21-14)13-4-3-5-23-13/h3-8H,9H2,1-2H3,(H2,17,18,22)
InChIKeyAGSYSRPYPCITRH-UHFFFAOYSA-N
XLogP3.90
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100761175
methyl 2-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate
CID 100761274
1-(2-ethoxyphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100761182
2-(3,5-dimethylphenoxy)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 132653876
2-chloro-4-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 27262020
N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 92801395
N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55957281
3-methyl-4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 92801391
N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]cyclohexanecarboxamide
CID 110293437
N-(methylsulfamoyl)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 110632114
N-[4-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]phenyl]benzamide
CID 60536221
4-(3,4-dimethylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 110632073

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea (CID 95161788) is 1-(3,5-dimethylphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea is Cc1cc(C)cc(NC(=S)NCc2nc(-c3cccs3)no2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea?
The InChIKey is AGSYSRPYPCITRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS2/c1-10-6-11(2)8-12(7-10)18-16(22)17-9-14-19-15(20-21-14)13-4-3-5-23-13/h3-8H,9H2,1-2H3,(H2,17,18,22).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea?
1-(3,5-dimethylphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea has a molecular weight of 344.47 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea is sourced from PubChem (CID 95161788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).